diff options
Diffstat (limited to 'Docking/Ligands/ChEBI_94448.sdf')
| -rwxr-xr-x | Docking/Ligands/ChEBI_94448.sdf | 93 |
1 files changed, 93 insertions, 0 deletions
diff --git a/Docking/Ligands/ChEBI_94448.sdf b/Docking/Ligands/ChEBI_94448.sdf new file mode 100755 index 0000000..cb052ac --- /dev/null +++ b/Docking/Ligands/ChEBI_94448.sdf @@ -0,0 +1,93 @@ +null + CDK 0224162200 +null + 23 25 0 0 0 0 0 0 0 0999 V2000 + -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7158 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 1 0 0 0 0 + 4 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 17 1 0 0 0 0 + 20 23 1 0 0 0 0 +M END +> <ID> +CHEBI:94448 + +> <NAME> +1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine + +> <STAR> +2 + +> <SYNONYM> +cloperastine hydrochloride; cloperastine HCl; cloperastine fendizoate + +> <FORMULA> +C20H24ClNO + +> <MASS> +329.864 + +> <MONOISOTOPIC_MASS> +329.15464 + +> <CHARGE> +0 + +> <SMILES> +C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl + +> <INCHI> +InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 + +> <INCHIKEY> +FLNXBVJLPJNOSI-UHFFFAOYSA-N + +> <CAS_REGISTRY_NUMBER> +3703-76-2 + +> <LINCS_ACCESSION> +LSM-5161 + +$$$$ |